# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 08:57:28 2021
#   Inital geometry file: a 200 line input string
#   Ligand name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C[C@]1(Cc2ccccc2)NC=C([C@@H]3CNC(=O)c4ccccc34)C1=O)[C@H](Cc5ccccc5)NC(=O)O[C@H]6CCOC6
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 L27  L27  '(3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate'  ligand  81  44  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L27
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 L27  O01  O  O2    0  -0.495  16.4457  21.3241   4.4861
 L27  C02  C  C     0   0.770  15.4402  21.2985   5.3724
 L27  O03  O  O     0  -0.512  14.9487  20.2793   5.8088
 L27  NP4  N  NH1   0  -0.661  15.0579  22.5513   5.6815
 L27  C05  C  CH1   0  -0.095  14.1432  22.8596   6.7552
 L27  C06  C  CH1   0   0.049  13.1414  23.9244   6.3077
 L27  O07  O  OH1   0  -0.687  13.8748  25.0850   5.9855
 L27  C08  C  CH2   0  -0.446  12.2917  23.4223   5.1409
 L27  C09  C  CR5   0   0.003  11.0844  24.2971   4.7955
 L27  C10  C  CH2   0  -0.501  10.3579  23.7101   3.5657
 L27  C11  C  CR6   0   0.145   9.0857  24.4145   3.1831
 L27  C12  C  CR16  0  -0.315   9.1081  25.5424   2.3648
 L27  C13  C  CR16  0  -0.228   7.9333  26.1938   2.0150
 L27  C14  C  CR16  0  -0.292   6.7105  25.7167   2.4685
 L27  C15  C  CR16  0  -0.252   6.6741  24.5889   3.2798
 L27  C16  C  CR16  0  -0.298   7.8528  23.9467   3.6343
 L27  C17  C  CR5   0   0.381  10.0995  24.4041   5.9664
 L27  O18  O  O     0  -0.444   9.6249  23.4386   6.5419
 L27  N29  N  NR15  0  -0.657  11.4480  25.6915   4.5784
 L27  C30  C  CR15  0   0.027  10.6487  26.4868   5.3307
 L27  C35  C  CR5   0  -0.059   9.8683  25.8028   6.2076
 L27  C36  C  CH2   0  -0.512  14.8996  23.2866   8.0258
 L27  C37  C  CR6   0   0.139  15.8644  22.2284   8.4762
 L27  C38  C  CR16  0  -0.296  15.4360  21.1753   9.2807
 L27  C39  C  CR16  0  -0.241  16.3084  20.1640   9.6559
 L27  C40  C  CR16  0  -0.273  17.6290  20.1880   9.2245
 L27  C41  C  CR16  0  -0.237  18.0682  21.2324   8.4226
 L27  C42  C  CR16  0  -0.308  17.1917  22.2454   8.0555
 L27  C44  C  CH1   0  -0.045  16.9608  20.0718   4.0313
 L27  C45  C  CH2   0  -0.163  18.2499  20.3597   3.2861
 L27  O46  O  O2    0  -0.502  17.8791  20.7218   1.9678
 L27  C47  C  CH2   0  -0.149  16.5349  20.3266   1.7151
 L27  C48  C  CH2   0  -0.530  16.1068  19.4889   2.9148
 L27  C49  C  CH2   0  -0.263   7.4565  26.2477   6.6434
 L27  C50  C  CH1   0  -0.437   8.8775  26.3295   7.1968
 L27  C51  C  CR6   0   0.156   9.1601  27.7605   7.5684
 L27  C52  C  CR6   0  -0.095   8.5975  28.7836   6.8017
 L27  C53  C  C     0   0.493   7.7454  28.4630   5.6198
 L27  N54  N  NH1   0  -0.632   7.2837  27.2054   5.5757
 L27  C55  C  CR16  0  -0.308   9.9971  28.0879   8.6281
 L27  C56  C  CR16  0  -0.239  10.2585  29.4153   8.9334
 L27  C57  C  CR16  0  -0.259   9.6940  30.4321   8.1711
 L27  C58  C  CR16  0  -0.270   8.8725  30.1150   7.1026
 L27  O59  O  O     0  -0.486   7.5060  29.2938   4.7512
 L27  H1   H  HNH1  0   0.391  15.5722  23.3203   5.2802
 L27  H2   H  HCH1  0   0.270  13.5790  21.9540   6.9829
 L27  H3   H  HCH1  0   0.214  12.4834  24.1099   7.1716
 L27  H4   H  HOH1  0   0.458  13.2944  25.6684   5.4791
 L27  H5   H  HCH2  0   0.248  11.9124  22.4260   5.3810
 L27  H6   H  HCH2  0   0.256  12.9188  23.3137   4.2513
 L27  H7   H  HCH2  0   0.267  10.1502  22.6607   3.7838
 L27  H8   H  HCH2  0   0.272  11.0607  23.7211   2.7282
 L27  H9   H  HCR6  0   0.247  10.0525  25.9120   1.9824
 L27  H10  H  HCR6  0   0.255   7.9722  27.0665   1.3764
 L27  H11  H  HCR6  0   0.262   5.7914  26.2150   2.1875
 L27  H12  H  HCR6  0   0.259   5.7252  24.2060   3.6334
 L27  H13  H  HCR6  0   0.250   7.8116  23.0675   4.2661
 L27  H14  H  HNR5  0   0.409  11.7650  26.0088   3.6742
 L27  H15  H  HCR5  0   0.301  10.7113  27.5589   5.2007
 L27  H16  H  HCH2  0   0.249  14.1650  23.4837   8.8109
 L27  H17  H  HCH2  0   0.253  15.4304  24.2221   7.8375
 L27  H18  H  HCR6  0   0.241  14.4054  21.1476   9.6167
 L27  H19  H  HCR6  0   0.249  15.9583  19.3558  10.2857
 L27  H20  H  HCR6  0   0.250  18.3124  19.4010   9.5171
 L27  H21  H  HCR6  0   0.249  19.0963  21.2620   8.0845
 L27  H22  H  HCR6  0   0.243  17.5473  23.0623   7.4383
 L27  H23  H  HCH1  0   0.270  17.1117  19.3912   4.8701
 L27  H24  H  HCH2  0   0.218  18.8690  19.4556   3.2856
 L27  H25  H  HCH2  0   0.237  18.8323  21.1634   3.7431
 L27  H26  H  HCH2  0   0.225  16.4844  19.7645   0.7799
 L27  H27  H  HCH2  0   0.211  15.9024  21.2138   1.6064
 L27  H28  H  HCH2  0   0.268  15.0361  19.5303   3.1089
 L27  H29  H  HCH2  0   0.257  16.3798  18.4407   2.7766
 L27  H30  H  HCH2  0   0.254   6.7388  26.4286   7.4503
 L27  H31  H  HCH2  0   0.266   7.2560  25.2541   6.2461
 L27  H32  H  HCH1  0   0.278   8.9176  25.7085   8.0964
 L27  H33  H  HNH1  0   0.407   6.7709  26.9284   4.7519
 L27  H34  H  HCR6  0   0.257  10.4423  27.2974   9.2202
 L27  H35  H  HCR6  0   0.264  10.9013  29.6580   9.7697
 L27  H36  H  HCR6  0   0.261   9.8971  31.4674   8.4103
 L27  H37  H  HCR6  0   0.260   8.4389  30.9018   6.4996

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 L27  O01  C02  single    1.341  0.020  1.341
 L27  O01  C44  single    1.428  0.020  1.428
 L27  C02  O03  double    1.213  0.020  1.213
 L27  C02  NP4  single    1.346  0.020  1.346
 L27  NP4  C05  single    1.444  0.020  1.444
 L27  NP4  H1   single    0.860  0.020  1.020
 L27  C05  C06  single    1.529  0.020  1.529
 L27  C05  C36  single    1.539  0.020  1.539
 L27  C05  H2   single    0.970  0.020  1.090
 L27  C06  O07  single    1.410  0.020  1.410
 L27  C06  C08  single    1.528  0.020  1.528
 L27  C06  H3   single    0.970  0.020  1.090
 L27  O07  H4   single    0.850  0.020  0.980
 L27  C08  C09  single    1.530  0.020  1.530
 L27  C08  H5   single    0.970  0.020  1.090
 L27  C08  H6   single    0.970  0.020  1.090
 L27  C09  C10  single    1.544  0.020  1.544
 L27  C09  C17  single    1.534  0.020  1.534
 L27  C09  N29  single    1.457  0.020  1.457
 L27  C10  C11  single    1.504  0.020  1.504
 L27  C10  H7   single    0.970  0.020  1.090
 L27  C10  H8   single    0.970  0.020  1.090
 L27  C11  C12  aromatic  1.394  0.020  1.394
 L27  C11  C16  aromatic  1.394  0.020  1.394
 L27  C12  C13  aromatic  1.388  0.020  1.388
 L27  C12  H9   single    0.930  0.020  1.080
 L27  C13  C14  aromatic  1.389  0.020  1.389
 L27  C13  H10  single    0.930  0.020  1.080
 L27  C14  C15  aromatic  1.390  0.020  1.390
 L27  C14  H11  single    0.930  0.020  1.080
 L27  C15  C16  aromatic  1.388  0.020  1.388
 L27  C15  H12  single    0.930  0.020  1.080
 L27  C16  H13  single    0.930  0.020  1.080
 L27  C17  O18  double    1.220  0.020  1.220
 L27  C17  C35  single    1.438  0.020  1.438
 L27  N29  C30  single    1.355  0.020  1.355
 L27  N29  H14  single    0.890  0.020  1.040
 L27  C30  C35  double    1.359  0.020  1.359
 L27  C30  H15  single    0.930  0.020  1.080
 L27  C35  C50  single    1.496  0.020  1.496
 L27  C36  C37  single    1.501  0.020  1.501
 L27  C36  H16  single    0.970  0.020  1.090
 L27  C36  H17  single    0.970  0.020  1.090
 L27  C37  C38  aromatic  1.393  0.020  1.393
 L27  C37  C42  aromatic  1.392  0.020  1.392
 L27  C38  C39  aromatic  1.387  0.020  1.387
 L27  C38  H18  single    0.930  0.020  1.080
 L27  C39  C40  aromatic  1.389  0.020  1.389
 L27  C39  H19  single    0.930  0.020  1.080
 L27  C40  C41  aromatic  1.388  0.020  1.388
 L27  C40  H20  single    0.930  0.020  1.080
 L27  C41  C42  aromatic  1.389  0.020  1.389
 L27  C41  H21  single    0.930  0.020  1.080
 L27  C42  H22  single    0.930  0.020  1.080
 L27  C44  C45  single    1.517  0.020  1.517
 L27  C44  C48  single    1.522  0.020  1.522
 L27  C44  H23  single    0.970  0.020  1.090
 L27  C45  O46  single    1.417  0.020  1.417
 L27  C45  H24  single    0.970  0.020  1.090
 L27  C45  H25  single    0.970  0.020  1.090
 L27  O46  C47  single    1.424  0.020  1.424
 L27  C47  C48  single    1.525  0.020  1.525
 L27  C47  H26  single    0.970  0.020  1.090
 L27  C47  H27  single    0.970  0.020  1.090
 L27  C48  H28  single    0.970  0.020  1.090
 L27  C48  H29  single    0.970  0.020  1.090
 L27  C49  C50  single    1.527  0.020  1.527
 L27  C49  N54  single    1.445  0.020  1.445
 L27  C49  H30  single    0.970  0.020  1.090
 L27  C49  H31  single    0.970  0.020  1.090
 L27  C50  C51  single    1.505  0.020  1.505
 L27  C50  H32  single    0.970  0.020  1.090
 L27  C51  C52  aromatic  1.397  0.020  1.397
 L27  C51  C55  aromatic  1.389  0.020  1.389
 L27  C52  C53  single    1.492  0.020  1.492
 L27  C52  C58  aromatic  1.392  0.020  1.392
 L27  C53  N54  single    1.340  0.020  1.340
 L27  C53  O59  double    1.226  0.020  1.226
 L27  N54  H33  single    0.860  0.020  1.020
 L27  C55  C56  aromatic  1.387  0.020  1.387
 L27  C55  H34  single    0.930  0.020  1.080
 L27  C56  C57  aromatic  1.391  0.020  1.391
 L27  C56  H35  single    0.930  0.020  1.080
 L27  C57  C58  aromatic  1.385  0.020  1.385
 L27  C57  H36  single    0.930  0.020  1.080
 L27  C58  H37  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 L27  C44  O01  C02  117.66  3.000
 L27  NP4  C02  O03  125.77  3.000
 L27  NP4  C02  O01  110.32  3.000
 L27  O03  C02  O01  123.90  3.000
 L27  H1   NP4  C05  117.14  3.000
 L27  H1   NP4  C02  118.26  3.000
 L27  C05  NP4  C02  123.34  3.000
 L27  H2   C05  C36  108.19  3.000
 L27  H2   C05  C06  107.47  3.000
 L27  C36  C05  C06  111.74  3.000
 L27  H2   C05  NP4  107.79  3.000
 L27  C36  C05  NP4  111.21  3.000
 L27  C06  C05  NP4  110.26  3.000
 L27  H3   C06  C08  108.79  3.000
 L27  H3   C06  O07  110.56  3.000
 L27  C08  C06  O07  112.65  3.000
 L27  H3   C06  C05  106.21  3.000
 L27  C08  C06  C05  111.04  3.000
 L27  O07  C06  C05  107.41  3.000
 L27  H4   O07  C06  107.71  3.000
 L27  H6   C08  H5   106.69  3.000
 L27  H6   C08  C09  108.99  3.000
 L27  H5   C08  C09  107.27  3.000
 L27  H6   C08  C06  109.57  3.000
 L27  H5   C08  C06  108.95  3.000
 L27  C09  C08  C06  115.03  3.000
 L27  N29  C09  C17  101.95  3.000
 L27  N29  C09  C10  111.25  3.000
 L27  C17  C09  C10  109.41  3.000
 L27  N29  C09  C08  112.56  3.000
 L27  C17  C09  C08  111.97  3.000
 L27  C10  C09  C08  109.49  3.000
 L27  H8   C10  H7   106.56  3.000
 L27  H8   C10  C11  110.13  3.000
 L27  H7   C10  C11  109.89  3.000
 L27  H8   C10  C09  107.68  3.000
 L27  H7   C10  C09  107.21  3.000
 L27  C11  C10  C09  115.00  3.000
 L27  C16  C11  C12  118.42  3.000
 L27  C16  C11  C10  120.58  3.000
 L27  C12  C11  C10  121.00  3.000
 L27  H9   C12  C13  119.24  3.000
 L27  H9   C12  C11  119.81  3.000
 L27  C13  C12  C11  120.94  3.000
 L27  H10  C13  C14  120.10  3.000
 L27  H10  C13  C12  119.79  3.000
 L27  C14  C13  C12  120.11  3.000
 L27  H11  C14  C15  120.19  3.000
 L27  H11  C14  C13  120.31  3.000
 L27  C15  C14  C13  119.50  3.000
 L27  H12  C15  C16  119.81  3.000
 L27  H12  C15  C14  120.05  3.000
 L27  C16  C15  C14  120.15  3.000
 L27  H13  C16  C15  119.48  3.000
 L27  H13  C16  C11  119.66  3.000
 L27  C15  C16  C11  120.87  3.000
 L27  C35  C17  O18  128.90  3.000
 L27  C35  C17  C09  107.41  3.000
 L27  O18  C17  C09  123.69  3.000
 L27  H14  N29  C30  119.87  3.000
 L27  H14  N29  C09  120.83  3.000
 L27  C30  N29  C09  109.37  3.000
 L27  H15  C30  C35  127.57  3.000
 L27  H15  C30  N29  118.73  3.000
 L27  C35  C30  N29  113.68  3.000
 L27  C50  C35  C30  129.05  3.000
 L27  C50  C35  C17  124.05  3.000
 L27  C30  C35  C17  106.80  3.000
 L27  H17  C36  H16  107.22  3.000
 L27  H17  C36  C37  110.08  3.000
 L27  H16  C36  C37  110.09  3.000
 L27  H17  C36  C05  109.52  3.000
 L27  H16  C36  C05  108.22  3.000
 L27  C37  C36  C05  111.59  3.000
 L27  C42  C37  C38  118.49  3.000
 L27  C42  C37  C36  120.89  3.000
 L27  C38  C37  C36  120.57  3.000
 L27  H18  C38  C39  119.69  3.000
 L27  H18  C38  C37  119.38  3.000
 L27  C39  C38  C37  120.93  3.000
 L27  H19  C39  C40  120.05  3.000
 L27  H19  C39  C38  119.87  3.000
 L27  C40  C39  C38  120.08  3.000
 L27  H20  C40  C41  120.22  3.000
 L27  H20  C40  C39  120.24  3.000
 L27  C41  C40  C39  119.54  3.000
 L27  H21  C41  C42  119.79  3.000
 L27  H21  C41  C40  120.09  3.000
 L27  C42  C41  C40  120.12  3.000
 L27  H22  C42  C41  119.55  3.000
 L27  H22  C42  C37  119.60  3.000
 L27  C41  C42  C37  120.85  3.000
 L27  H23  C44  C48  113.76  3.000
 L27  H23  C44  C45  112.25  3.000
 L27  C48  C44  C45  100.91  3.000
 L27  H23  C44  O01  110.62  3.000
 L27  C48  C44  O01  111.54  3.000
 L27  C45  C44  O01  107.25  3.000
 L27  H25  C45  H24  107.81  3.000
 L27  H25  C45  O46  109.92  3.000
 L27  H24  C45  O46  111.00  3.000
 L27  H25  C45  C44  112.78  3.000
 L27  H24  C45  C44  108.90  3.000
 L27  O46  C45  C44  106.45  3.000
 L27  C47  O46  C45  109.96  3.000
 L27  H27  C47  H26  107.77  3.000
 L27  H27  C47  C48  111.17  3.000
 L27  H26  C47  C48  112.21  3.000
 L27  H27  C47  O46  109.76  3.000
 L27  H26  C47  O46  109.78  3.000
 L27  C48  C47  O46  106.14  3.000
 L27  H29  C48  H28  107.75  3.000
 L27  H29  C48  C47  110.96  3.000
 L27  H28  C48  C47  113.29  3.000
 L27  H29  C48  C44  108.68  3.000
 L27  H28  C48  C44  113.98  3.000
 L27  C47  C48  C44  102.08  3.000
 L27  H31  C49  H30  107.40  3.000
 L27  H31  C49  N54  108.26  3.000
 L27  H30  C49  N54  110.90  3.000
 L27  H31  C49  C50  110.64  3.000
 L27  H30  C49  C50  109.51  3.000
 L27  N54  C49  C50  110.10  3.000
 L27  H32  C50  C51  109.25  3.000
 L27  H32  C50  C49  107.56  3.000
 L27  C51  C50  C49  108.36  3.000
 L27  H32  C50  C35  108.64  3.000
 L27  C51  C50  C35  111.94  3.000
 L27  C49  C50  C35  110.97  3.000
 L27  C55  C51  C52  119.25  3.000
 L27  C55  C51  C50  121.69  3.000
 L27  C52  C51  C50  119.03  3.000
 L27  C58  C52  C53  119.31  3.000
 L27  C58  C52  C51  120.14  3.000
 L27  C53  C52  C51  120.50  3.000
 L27  O59  C53  N54  123.05  3.000
 L27  O59  C53  C52  121.83  3.000
 L27  N54  C53  C52  115.11  3.000
 L27  H33  N54  C53  117.35  3.000
 L27  H33  N54  C49  118.82  3.000
 L27  C53  N54  C49  123.81  3.000
 L27  H34  C55  C56  120.04  3.000
 L27  H34  C55  C51  119.50  3.000
 L27  C56  C55  C51  120.46  3.000
 L27  H35  C56  C57  120.05  3.000
 L27  H35  C56  C55  119.78  3.000
 L27  C57  C56  C55  120.17  3.000
 L27  H36  C57  C58  120.07  3.000
 L27  H36  C57  C56  120.16  3.000
 L27  C58  C57  C56  119.77  3.000
 L27  H37  C58  C57  120.09  3.000
 L27  H37  C58  C52  119.71  3.000
 L27  C57  C58  C52  120.19  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 L27  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 L27  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 L27  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 L27  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 L27  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 L27  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 L27  CONST_07  C40  C39  C38  C37     0.00   0.0  0
 L27  CONST_08  C40  C41  C42  C37     0.00   0.0  0
 L27  CONST_09  C41  C42  C37  C38     0.00   0.0  0
 L27  CONST_10  C41  C40  C39  C38     0.00   0.0  0
 L27  CONST_11  C42  C37  C38  C39     0.00   0.0  0
 L27  CONST_12  C42  C41  C40  C39     0.00   0.0  0
 L27  CONST_13  C57  C58  C52  C51     0.00   0.0  0
 L27  CONST_14  C57  C56  C55  C51     0.00   0.0  0
 L27  CONST_15  C56  C55  C51  C52     0.00   0.0  0
 L27  CONST_16  C56  C57  C58  C52     0.00   0.0  0
 L27  CONST_17  C58  C52  C51  C55     0.00   0.0  0
 L27  CONST_18  C58  C57  C56  C55     0.00   0.0  0
 L27  CONST_19  C52  C53  N54  C49     0.00   0.0  0
 L27  CONST_20  C13  C12  C11  C10   180.00   0.0  0
 L27  CONST_21  C15  C16  C11  C10   180.00   0.0  0
 L27  CONST_22  C39  C38  C37  C36   180.00   0.0  0
 L27  CONST_23  C41  C42  C37  C36   180.00   0.0  0
 L27  CONST_24  O59  C53  N54  C49   180.00   0.0  0
 L27  CONST_25  H10  C13  C12  C11   180.00   0.0  0
 L27  CONST_26  H12  C15  C16  C11   180.00   0.0  0
 L27  CONST_27  H13  C16  C11  C12   180.00   0.0  0
 L27  CONST_28  H11  C14  C13  C12   180.00   0.0  0
 L27  CONST_29  H9   C12  C13  C14   180.00   0.0  0
 L27  CONST_30  H19  C39  C38  C37   180.00   0.0  0
 L27  CONST_31  H21  C41  C42  C37   180.00   0.0  0
 L27  CONST_32  H22  C42  C37  C38   180.00   0.0  0
 L27  CONST_33  H20  C40  C39  C38   180.00   0.0  0
 L27  CONST_34  H18  C38  C39  C40   180.00   0.0  0
 L27  CONST_35  H34  C55  C51  C50     0.00   0.0  0
 L27  CONST_36  H37  C58  C52  C51   180.00   0.0  0
 L27  CONST_37  H35  C56  C55  C51   180.00   0.0  0
 L27  CONST_38  H36  C57  C58  C52   180.00   0.0  0
 L27  CONST_39  H33  N54  C53  C52   180.00   0.0  0
 L27  Var_01    C30  C35  C17  C09    -1.97  30.0  1
 L27  Var_02    C35  C30  N29  C09     8.58  30.0  1
 L27  Var_03    N29  C30  C35  C17    -3.97  30.0  1
 L27  Var_04    O46  C47  C48  C44    28.62  30.0  1
 L27  Var_05    C48  C47  O46  C45    -7.96  30.0  1
 L27  Var_06    C53  N54  C49  C50   -42.65  30.0  1
 L27  Var_07    N54  C53  C52  C51    17.08  30.0  1
 L27  Var_08    C12  C11  C10  C09    85.18  30.0  2
 L27  Var_09    H24  C45  O46  C47   101.97  30.0  1
 L27  Var_10    C38  C37  C36  C05   -84.89  30.0  2
 L27  Var_11    C05  NP4  C02  O01  -170.16  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 L27  chir_01  C05  NP4  C06  C36  positiv
 L27  chir_02  C06  O07  C05  C08  positiv
 L27  chir_03  C09  C17  N29  C08  negativ
 L27  chir_04  C44  O01  C45  C48  positiv
 L27  chir_05  C50  C35  C49  C51  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 L27  plan-1  C50  0.020
 L27  plan-1  C51  0.020
 L27  plan-1  C52  0.020
 L27  plan-1  C53  0.020
 L27  plan-1  C55  0.020
 L27  plan-1  C56  0.020
 L27  plan-1  C57  0.020
 L27  plan-1  C58  0.020
 L27  plan-1  H34  0.020
 L27  plan-1  H35  0.020
 L27  plan-1  H36  0.020
 L27  plan-1  H37  0.020
 L27  plan-2  C10  0.020
 L27  plan-2  C11  0.020
 L27  plan-2  C12  0.020
 L27  plan-2  C13  0.020
 L27  plan-2  C14  0.020
 L27  plan-2  C15  0.020
 L27  plan-2  C16  0.020
 L27  plan-2  H9   0.020
 L27  plan-2  H10  0.020
 L27  plan-2  H11  0.020
 L27  plan-2  H12  0.020
 L27  plan-2  H13  0.020
 L27  plan-3  C36  0.020
 L27  plan-3  C37  0.020
 L27  plan-3  C38  0.020
 L27  plan-3  C39  0.020
 L27  plan-3  C40  0.020
 L27  plan-3  C41  0.020
 L27  plan-3  C42  0.020
 L27  plan-3  H18  0.020
 L27  plan-3  H19  0.020
 L27  plan-3  H20  0.020
 L27  plan-3  H21  0.020
 L27  plan-3  H22  0.020
 L27  plan-4  C09  0.020
 L27  plan-4  N29  0.020
 L27  plan-4  C30  0.020
 L27  plan-4  H14  0.020
 L27  plan-5  C49  0.020
 L27  plan-5  C52  0.020
 L27  plan-5  C53  0.020
 L27  plan-5  N54  0.020
 L27  plan-5  O59  0.020
 L27  plan-5  H33  0.020
 L27  plan-6  C09  0.020
 L27  plan-6  C17  0.020
 L27  plan-6  O18  0.020
 L27  plan-6  C35  0.020
 L27  plan-7  O01  0.020
 L27  plan-7  C02  0.020
 L27  plan-7  O03  0.020
 L27  plan-7  NP4  0.020

